3-Methylpyrrolo[1,2-a]pyrazine

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  • Identifiers

    CAS number
    64608-61-3

    Molecular formula
    C8H8N2

    SMILES
    CC1=CN2C=CC=C2C=N1

    Safety labels

  • Odor profile

    Fragrance
    Roasted 79.2%
    Nutty 74.28%
    Coffee 58.43%
    Burnt 57.41%
    Hazelnut 54.32%
    Musty 52.36%
    Earthy 50.95%
    Potato 44.49%
    Cocoa 44.15%
    Meaty 40.33%

     

    Flavor
    Nutty 60.81%
    Coffee 54.28%
    Roasted 53.29%
    Cocoa 50.26%
    Corn 41.68%
    Musty 41.27%
    Peanut 40.69%
    Hazelnut 37.35%
    Nut 35.98%
    Roast 35.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    4.35 (weak acid)

    Molecular weight
    132.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    255°C

    Flash point

    • 104.01 ˚C est.

  • Synonyms

    • 3-Methylpyrrolo[1,2-a]pyrazine
    • 64608-61-3
    • SCHEMBL6920526
    • SCHEMBL15066196
    • CHEBI:172307
    • DTXSID901299134
    • Pyrrolo[1,2-a]pyrazine, 3-methyl-
    • 64608-61-3

  • Applications

    3-Methylpyrrolo[1,2-a]pyrazine (CAS 64608-61-3) is primarily used as a synthetic building block in organic synthesis, with potential applications across several industries: in perfumery and cosmetics as an odorant/fragrance ingredient; in the flavor sector as a flavor precursor or aroma-active compound; in pharmaceuticals as an intermediate for the synthesis of heterocyclic drug candidates; in general industrial manufacturing as a chemical intermediate or building block for specialty chemicals; and in polymers/plastics as a heterocyclic unit incorporated into specialty polymers or related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 124.78
    methanol 171.29
    isopropanol 95.12
    water 16.82
    ethyl acetate 80.86
    n-propanol 116.4
    acetone 145.7
    n-butanol 105.82
    acetonitrile 101.69
    DMF 259.51
    toluene 39.05
    isobutanol 105.52
    1,4-dioxane 174.49
    methyl acetate 97.71
    THF 231.06
    2-butanone 123.72
    n-pentanol 87.73
    sec-butanol 102.86
    n-hexane 9.19
    ethylene glycol 79.21
    NMP 196.91
    cyclohexane 6.87
    DMSO 240.71
    n-butyl acetate 51.06
    n-octanol 43.59
    chloroform 247.97
    n-propyl acetate 48.29
    acetic acid 101.96
    dichloromethane 254.18
    cyclohexanone 122.82
    propylene glycol 81.65
    isopropyl acetate 41.64
    DMAc 234.44
    2-ethoxyethanol 138.1
    isopentanol 87.6
    n-heptane 9.23
    ethyl formate 72.93
    1,2-dichloroethane 128.98
    n-hexanol 81.67
    2-methoxyethanol 223.99
    isobutyl acetate 40.19
    tetrachloromethane 44.01
    n-pentyl acetate 43.86
    transcutol 228.3
    n-heptanol 46.57
    ethylbenzene 27.7
    MIBK 55.87
    2-propoxyethanol 138.13
    tert-butanol 87.76
    MTBE 67.43
    2-butoxyethanol 84.03
    propionic acid 85.07
    o-xylene 34.23
    formic acid 84.39
    diethyl ether 65.31
    m-xylene 32.95
    p-xylene 40.4
    chlorobenzene 68.07
    dimethyl carbonate 52.16
    n-octane 5.56
    formamide 86.68
    cyclopentanone 173.84
    2-pentanone 86.31
    anisole 68.38
    cyclopentyl methyl ether 97.38
    gamma-butyrolactone 174.63
    1-methoxy-2-propanol 150.03
    pyridine 119.06
    3-pentanone 77.66
    furfural 185.3
    n-dodecane 5.58
    diethylene glycol 144.06
    diisopropyl ether 21.51
    tert-amyl alcohol 91.73
    acetylacetone 88.64
    n-hexadecane 5.99
    acetophenone 65.64
    methyl propionate 85.21
    isopentyl acetate 50.89
    trichloroethylene 223.52
    n-nonanol 38.86
    cyclohexanol 72.15
    benzyl alcohol 69.11
    2-ethylhexanol 48.32
    isooctanol 39.55
    dipropyl ether 44.46
    1,2-dichlorobenzene 68.55
    ethyl lactate 46.42
    propylene carbonate 88.72
    n-methylformamide 122.74
    2-pentanol 66.65
    n-pentane 8.75
    1-propoxy-2-propanol 85.58
    1-methoxy-2-propyl acetate 60.8
    2-(2-methoxypropoxy) propanol 77.7
    mesitylene 21.14
    ε-caprolactone 98.46
    p-cymene 24.34
    epichlorohydrin 214.36
    1,1,1-trichloroethane 99.38
    2-aminoethanol 114.86
    morpholine-4-carbaldehyde 190.4
    sulfolane 204.92
    2,2,4-trimethylpentane 8.76
    2-methyltetrahydrofuran 144.62
    n-hexyl acetate 60.45
    isooctane 5.45
    2-(2-butoxyethoxy)ethanol 100.11
    sec-butyl acetate 35.55
    tert-butyl acetate 42.24
    decalin 8.38
    glycerin 126.56
    diglyme 157.18
    acrylic acid 85.17
    isopropyl myristate 27.95
    n-butyric acid 99.57
    acetyl acetate 45.01
    di(2-ethylhexyl) phthalate 35.97
    ethyl propionate 48.48
    nitromethane 146.4
    1,2-diethoxyethane 72.36
    benzonitrile 72.77
    trioctyl phosphate 26.28
    1-bromopropane 79.76
    gamma-valerolactone 190.56
    n-decanol 32.43
    triethyl phosphate 30.21
    4-methyl-2-pentanol 42.31
    propionitrile 89.78
    vinylene carbonate 89.39
    1,1,2-trichlorotrifluoroethane 144.02
    DMS 54.74
    cumene 25.31
    2-octanol 33.8
    2-hexanone 63.39
    octyl acetate 37.62
    limonene 31.47
    1,2-dimethoxyethane 170.82
    ethyl orthosilicate 29.84
    tributyl phosphate 30.24
    diacetone alcohol 70.58
    N,N-dimethylaniline 55.94
    acrylonitrile 106.67
    aniline 74.7
    1,3-propanediol 119.81
    bromobenzene 63.53
    dibromomethane 147.21
    1,1,2,2-tetrachloroethane 165.7
    2-methyl-cyclohexyl acetate 42.4
    tetrabutyl urea 40.16
    diisobutyl methanol 28.28
    2-phenylethanol 63.36
    styrene 31.47
    dioctyl adipate 38.42
    dimethyl sulfate 89.81
    ethyl butyrate 41.45
    methyl lactate 65.56
    butyl lactate 48.78
    diethyl carbonate 32.96
    propanediol butyl ether 80.42
    triethyl orthoformate 34.08
    p-tert-butyltoluene 22.08
    methyl 4-tert-butylbenzoate 58.86
    morpholine 158.06
    tert-butylamine 59.12
    n-dodecanol 26.77
    dimethoxymethane 138.35
    ethylene carbonate 71.98
    cyrene 82.65
    2-ethoxyethyl acetate 60.16
    2-ethylhexyl acetate 40.89
    1,2,4-trichlorobenzene 82.21
    4-methylpyridine 113.5
    dibutyl ether 42.3
    2,6-dimethyl-4-heptanol 28.28
    DEF 108.98
    dimethyl isosorbide 106.25
    tetrachloroethylene 110.48
    eugenol 73.01
    triacetin 56.46
    span 80 62.02
    1,4-butanediol 76.58
    1,1-dichloroethane 122.47
    2-methyl-1-pentanol 80.68
    methyl formate 101.97
    2-methyl-1-butanol 100.49
    n-decane 7.92
    butyronitrile 85.53
    3,7-dimethyl-1-octanol 43.15
    1-chlorooctane 27.93
    1-chlorotetradecane 14.05
    n-nonane 7.73
    undecane 6.53
    tert-butylcyclohexane 9.46
    cyclooctane 3.46
    cyclopentanol 97.64
    tetrahydropyran 111.41
    tert-amyl methyl ether 60.27
    2,5,8-trioxanonane 120.55
    1-hexene 31.16
    2-isopropoxyethanol 91.41
    2,2,2-trifluoroethanol 63.44
    methyl butyrate 64.08

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction